7-azido-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-ol

C14H18F3N3O3S — CID 89428426

IUPAC7-azido-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-ol
SMILES[N-]=[N+]=NCCCCCC(O)CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3N3O3S/c15-14(16,17)11-5-7-13(8-6-11)24(22,23)10-12(21)4-2-1-3-9-19-20-18/h5-8,12,21H,1-4,9-10H2
InChIKeyVTPHXVDAKCTSJZ-UHFFFAOYSA-N
MW365.38 g/mol
LogP3.71
Rot. Bonds9

About 7-azido-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-ol

7-azido-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-ol (PubChem CID 89428426) has the molecular formula C14H18F3N3O3S and a molecular weight of 365.38 g/mol. Its IUPAC name is 7-azido-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-ol.

Molecular Properties

Compound Name7-azido-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-ol
PubChem CID89428426
Molecular FormulaC14H18F3N3O3S
Molecular Weight365.38 g/mol
Exact Mass365.10
IUPAC Name7-azido-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-ol
SMILES[N-]=[N+]=NCCCCCC(O)CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3N3O3S/c15-14(16,17)11-5-7-13(8-6-11)24(22,23)10-12(21)4-2-1-3-9-19-20-18/h5-8,12,21H,1-4,9-10H2
InChIKeyVTPHXVDAKCTSJZ-UHFFFAOYSA-N
XLogP3.71
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-azido-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-ol?
The IUPAC name of 7-azido-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-ol (CID 89428426) is 7-azido-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-ol.
What is the SMILES notation for 7-azido-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-ol?
The canonical SMILES for 7-azido-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-ol is [N-]=[N+]=NCCCCCC(O)CS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-azido-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-ol?
The InChIKey is VTPHXVDAKCTSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3S/c15-14(16,17)11-5-7-13(8-6-11)24(22,23)10-12(21)4-2-1-3-9-19-20-18/h5-8,12,21H,1-4,9-10H2.
What are the key properties of 7-azido-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-ol?
7-azido-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-ol has a molecular weight of 365.38 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azido-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-ol is sourced from PubChem (CID 89428426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).